• 文献标题:   Effect of H and F termination on the electronic and transport properties of the BN doped armchair graphene nanoribbons: From first principles calculations
  • 文献类型:   Article
  • 作  者:   RI NC, WI JH, KIM JC, KIM NH, RU SI
  • 作者关键词:   hbnagnr, electronic propertie, transport propertie
  • 出版物名称:   SOLID STATE COMMUNICATIONS
  • ISSN:   0038-1098 EI 1879-2766
  • 通讯作者地址:   Inst Phys
  • 被引频次:   0
  • DOI:   10.1016/j.ssc.2019.113697
  • 出版年:   2019

▎ 摘  要

Using the density functional theory (DFT) and quantum transport calculations based on the nonequilibrium Green's functions (NEGF), we investigate the electronic and transport properties of hybrid AGNRs with symmetrically double-lines-doped BN pairs along the length direction of the nanoribbons, which are terminated by H and F atoms. We present that AGNRs with BN doping at edge positions are the most stable states among same width's ones, regardless of the edge passivation. The results show that they are semiconductor materials, which have different narrow direct band gaps according to edge passivation and ribbon width. Interestingly, F atoms play the role of increasing the band gap than H atoms. The calculated I-V curves reveal that the currents increase with over threshold bias voltage equal to their band gaps, especially, the current of F/F-terminated 9-h-BNAGNR increases more rapidly than the others.